• Formula : K6HgS4
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.98
    b = 9.98
    c = 7.64
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 180
  • Band gap = 1.7141 eV
    Direct Gap = 1.715 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das erste thiomercurat(II) mit inselstruktur: K6(HgS4),
    Die Naturwissenschaften 63, 194 (1976)

Band structure with spin-orbit coupling